IMPPAT Phytochemical information: 
Cycloheptanol, 2-chloro-, trans-

Cycloheptanol, 2-chloro-, trans-
Summary

SMILES: O[C@H]1CCCCC[C@@H]1Cl
InChI: InChI=1S/C7H13ClO/c8-6-4-2-1-3-5-7(6)9/h6-7,9H,1-5H2/t6-,7-/m0/s1
InChIKey: ZVHKXELYDFJYOO-BQBZGAKWSA-N
DeepSMILES: O[C@H]CCCCC[C@@H]7Cl
Scaffold Graph/Node/Bond level: C1CCCCCC1
Scaffold Graph/Node level: C1CCCCCC1
Scaffold Graph level: C1CCCCCC1
Functional groups: CO; CCl
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
Synonymous chemical names:
2-chlorocycloheptanol
External chemical identifiers:
CID:CID_12932773; ZINC:ZINC000039343042
Chemical structure download


Cycloheptanol, 2-chloro-, trans-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 148.63
Log P RDKit 1.92
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 7
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.29
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


Cycloheptanol, 2-chloro-, trans-
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.411233


Cycloheptanol, 2-chloro-, trans-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.78
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No